Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 135 | |
|---|---|---|
| Name: | N-(2-hydroxyethyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)ethanimidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1H-1,2,4-Triazole-1-acetamide,N-(2-hydroxyethyl)-3-nitro The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 104958-85-2 | |
| InChi Code: | InChI=1S/C6H9N5O4/c12-2-1-7-5(13)3-10-4-8-6(9-10)11(14)15/h4,12H,1-3H2,(H,7,13) |
Properties
M17.logKow: The octanol-water partition coefficient as log(Kow)
| Value | Source or prediction |
|---|---|
| -1.59 |
experimental value |
| -0.0513 |
Tab2.Model_17: (B)TAZ logKow (Training set) |